Release Time:2020-04-09  Hits:

Indexed by: Journal Papers

Date of Publication: 2020-03-01

Journal: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Included Journals: SCIE

Volume: 257

Issue: 3

ISSN: 0370-1972

Key Words: density functional theory; density of states; hydrogen gas; Pd(Pt)-decorated GaN

Abstract: Herein, density functional theory (DFT) calculations are carried out to investigate the hydrogen gas adsorption on the Pd(Pt)-decorated GaN (0001) surface. It is found that the diffusion barrier of Pd (Pt) on the GaN (0001) surface is 0.3996 (0.602) eV. Hydrogen molecule adsorbed on the Pt-decorated GaN (0001) surface can dissociate into hydrogen atoms. The comparison of the density of states and Mulliken charge analysis of the hydrogen molecule adsorption on the Pd(Pt)-decorated GaN (0001) surface are analyzed in detail. The Pt-decorated GaN (0001) surface is found to have a high sensing ability for hydrogen molecules from the theoretical point of view.